1,5-Anhydrohexitol
PubChem CID: 219984
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| Compound Synonyms | 1,5-Anhydrohexitol, 2-hydroxymethyl-tetrahydro-pyran-3,4,5-triol, 1,5-Anhydro-d-altritol, 472960-23-9, DTXSID80861838, NSC1974, MFCD00067386, Glucitol,5-anhydro-, 1,5-Anhydrohexitol #, SCHEMBL184169, DTXCID80810705, CHEBI:144042, NSC-1974, NSC232052, 1,5-Anhydro-D-sorbitol, crystalline, AKOS024319115, NSC-232052, LS-13183, PD102028, SY073219 |
|---|---|
| Topological Polar Surface Area | 90.2 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 11.0 |
| Description | 1,5-anhydro-d-mannitol, also known as 1,5-sorbitan or 1-deoxy-D-glucopyranose, is a member of the class of compounds known as monosaccharides. Monosaccharides are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn. 1,5-anhydro-d-mannitol is very soluble (in water) and a very weakly acidic compound (based on its pKa). 1,5-anhydro-d-mannitol can be found in a number of food items such as half-highbush blueberry, deerberry, vaccinium (blueberry, cranberry, huckleberry), and amaranth, which makes 1,5-anhydro-d-mannitol a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 128.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Xlogp | -2.1 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Molecular Formula | C6H12O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MPCAJMNYNOGXPB-UHFFFAOYSA-N |
| Fcsp3 | 1.0 |
| Logs | -4.76 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.832 |
| Synonyms | 1,5-Sorbitan, 1-Deoxy-D-glucopyranose, 1,5-Anhydroglucitol, 1-Deoxy-D-glucose, Polygalitol, 1,5-Anhydro-D-sorbitol, 1-Deoxyglucose, 1,5-Anhydro-D-glucitol, 1,5-Anhydrosorbitol, Aceritol |
| Compound Name | 1,5-Anhydrohexitol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 164.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 164.068 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 164.16 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Esol | 0.8273265999999999 |
| Inchi | InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2 |
| Smiles | C1C(C(C(C(O1)CO)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Monosaccharides |
- 1. Outgoing r'ship
FOUND_INto/from Polygala Arillata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Polygala Sibirica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Polygala Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients